2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol

C9H12FNOS — CID 130059847

IUPAC2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(N)CF)c1
InChIInChI=1S/C9H12FNOS/c1-13-6-2-3-9(12)7(4-6)8(11)5-10/h2-4,8,12H,5,11H2,1H3
InChIKeyYMCFLMWPRLCIII-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.08
Rot. Bonds3

About 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol

2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol (PubChem CID 130059847) has the molecular formula C9H12FNOS and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
PubChem CID130059847
Molecular FormulaC9H12FNOS
Molecular Weight201.27 g/mol
Exact Mass201.06
IUPAC Name2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(C(N)CF)c1
InChIInChI=1S/C9H12FNOS/c1-13-6-2-3-9(12)7(4-6)8(11)5-10/h2-4,8,12H,5,11H2,1H3
InChIKeyYMCFLMWPRLCIII-UHFFFAOYSA-N
XLogP2.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-amino-2,2-difluoroethyl)-4-methylsulfanylphenol
CID 130060574
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methylsulfanylphenol
CID 130875447
2-[(1S)-1-amino-2-methylpropyl]-4-methylsulfanylphenol
CID 131106173
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-[(1S)-1-aminopropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255563
2-[(1R)-1-(methylamino)ethyl]-4-methylsulfanylphenol
CID 130639898
2-(1-amino-2-fluoroethyl)phenol
CID 83815442
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol?
The IUPAC name of 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol (CID 130059847) is 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol.
What is the SMILES notation for 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol?
The canonical SMILES for 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol is CSc1ccc(O)c(C(N)CF)c1.
What is the InChIKey of 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol?
The InChIKey is YMCFLMWPRLCIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNOS/c1-13-6-2-3-9(12)7(4-6)8(11)5-10/h2-4,8,12H,5,11H2,1H3.
What are the key properties of 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol?
2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol has a molecular weight of 201.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-fluoroethyl)-4-methylsulfanylphenol is sourced from PubChem (CID 130059847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).